USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 TYR OH : rot 180:sc= 0.00259 USER MOD Set 1.2: A 32 ASN : amide:sc= 0.273 K(o=0.28,f=-0.43) USER MOD Set 2.1: A 23 SER OG : rot -88:sc= -0.291 USER MOD Set 2.2: A 24 GLN : amide:sc= -2.39 K(o=-2.7,f=-3.9!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -34:sc= 0.0519 USER MOD Single : A 34 ASN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -166:sc= -0.0331 (180deg=-0.332) USER MOD Single : A 38 SER OG : rot -170:sc= -0.493 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -163:sc= -0.0147 (180deg=-0.426) USER MOD Single : A 44 SER OG : rot 63:sc= 1.11 USER MOD Single : A 45 SER OG : rot 83:sc= 0.00749 USER MOD Single : A 47 ASN : amide:sc= -2.4 K(o=-2.4,f=-3.9!) USER MOD Single : A 49 SER OG : rot -120:sc= -1.27 USER MOD Single : A 50 GLN :FLIP amide:sc= -2.86! C(o=-6.6!,f=-2.9!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -12 K(o=-12,f=-13!) USER MOD Single : A 55 SER OG : rot 51:sc= 0.967 USER MOD Single : A 56 TYR OH : rot 14:sc= 1.24 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N ALA A 15 -12.752 6.447 -1.478 1.00 0.00 N ATOM 208 CA ALA A 15 -11.737 7.477 -1.464 1.00 0.00 C ATOM 209 C ALA A 15 -10.710 7.165 -0.396 1.00 0.00 C ATOM 210 O ALA A 15 -9.507 7.349 -0.581 1.00 0.00 O ATOM 211 CB ALA A 15 -12.356 8.854 -1.229 1.00 0.00 C ATOM 0 HA ALA A 15 -11.246 7.497 -2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.571 9.610 -1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.066 9.075 -2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.874 8.861 -0.270 1.00 0.00 H new ATOM 217 N ALA A 16 -11.210 6.700 0.737 1.00 0.00 N ATOM 218 CA ALA A 16 -10.352 6.373 1.852 1.00 0.00 C ATOM 219 C ALA A 16 -9.394 5.263 1.477 1.00 0.00 C ATOM 220 O ALA A 16 -8.230 5.285 1.876 1.00 0.00 O ATOM 221 CB ALA A 16 -11.189 5.960 3.066 1.00 0.00 C ATOM 0 H ALA A 16 -12.204 6.542 0.904 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.773 7.259 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.528 5.717 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.845 6.782 3.352 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.791 5.087 2.813 1.00 0.00 H new ATOM 227 N VAL A 17 -9.875 4.275 0.730 1.00 0.00 N ATOM 228 CA VAL A 17 -8.969 3.179 0.378 1.00 0.00 C ATOM 229 C VAL A 17 -7.809 3.691 -0.464 1.00 0.00 C ATOM 230 O VAL A 17 -6.695 3.170 -0.400 1.00 0.00 O ATOM 231 CB VAL A 17 -9.662 1.997 -0.328 1.00 0.00 C ATOM 232 CG1 VAL A 17 -10.198 2.385 -1.716 1.00 0.00 C ATOM 233 CG2 VAL A 17 -8.634 0.863 -0.476 1.00 0.00 C ATOM 0 H VAL A 17 -10.828 4.205 0.373 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.594 2.789 1.324 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.516 1.684 0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.678 1.521 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.924 3.191 -1.613 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.372 2.718 -2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -9.100 0.012 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.789 1.213 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.283 0.559 0.510 1.00 0.00 H new ATOM 243 N VAL A 18 -8.072 4.710 -1.259 1.00 0.00 N ATOM 244 CA VAL A 18 -7.027 5.246 -2.110 1.00 0.00 C ATOM 245 C VAL A 18 -5.884 5.731 -1.234 1.00 0.00 C ATOM 246 O VAL A 18 -4.719 5.456 -1.498 1.00 0.00 O ATOM 247 CB VAL A 18 -7.580 6.390 -2.965 1.00 0.00 C ATOM 248 CG1 VAL A 18 -6.439 7.098 -3.700 1.00 0.00 C ATOM 249 CG2 VAL A 18 -8.566 5.821 -3.987 1.00 0.00 C ATOM 0 H VAL A 18 -8.977 5.174 -1.334 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.660 4.471 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.085 7.108 -2.319 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.844 7.909 -4.305 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.735 7.503 -2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.925 6.386 -4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.963 6.631 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.053 5.101 -4.625 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.385 5.325 -3.466 1.00 0.00 H new ATOM 259 N LYS A 19 -6.242 6.461 -0.194 1.00 0.00 N ATOM 260 CA LYS A 19 -5.281 7.018 0.750 1.00 0.00 C ATOM 261 C LYS A 19 -4.472 5.977 1.548 1.00 0.00 C ATOM 262 O LYS A 19 -3.292 6.202 1.821 1.00 0.00 O ATOM 263 CB LYS A 19 -6.011 7.937 1.729 1.00 0.00 C ATOM 264 CG LYS A 19 -5.002 8.564 2.692 1.00 0.00 C ATOM 265 CD LYS A 19 -5.699 9.618 3.554 1.00 0.00 C ATOM 266 CE LYS A 19 -6.689 8.938 4.501 1.00 0.00 C ATOM 267 NZ LYS A 19 -7.314 9.961 5.385 1.00 0.00 N ATOM 0 H LYS A 19 -7.212 6.688 0.024 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.555 7.560 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.542 8.717 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.758 7.372 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.563 7.794 3.326 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.185 9.020 2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.961 10.180 4.126 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.221 10.333 2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.457 8.418 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.176 8.187 5.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.987 9.499 6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.575 10.438 5.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.817 10.662 4.804 1.00 0.00 H new ATOM 281 N VAL A 20 -5.090 4.864 1.966 1.00 0.00 N ATOM 282 CA VAL A 20 -4.356 3.891 2.778 1.00 0.00 C ATOM 283 C VAL A 20 -3.413 2.994 1.968 1.00 0.00 C ATOM 284 O VAL A 20 -2.230 2.898 2.283 1.00 0.00 O ATOM 285 CB VAL A 20 -5.350 3.027 3.576 1.00 0.00 C ATOM 286 CG1 VAL A 20 -6.115 3.922 4.555 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.356 2.343 2.631 1.00 0.00 C ATOM 0 H VAL A 20 -6.060 4.622 1.764 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.721 4.466 3.452 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.795 2.259 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.821 3.318 5.124 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.412 4.398 5.238 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.657 4.688 4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.049 1.737 3.214 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.912 3.102 2.080 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.820 1.705 1.929 1.00 0.00 H new ATOM 297 N VAL A 21 -3.918 2.321 0.951 1.00 0.00 N ATOM 298 CA VAL A 21 -3.064 1.430 0.181 1.00 0.00 C ATOM 299 C VAL A 21 -1.941 2.193 -0.489 1.00 0.00 C ATOM 300 O VAL A 21 -0.811 1.748 -0.481 1.00 0.00 O ATOM 301 CB VAL A 21 -3.867 0.658 -0.856 1.00 0.00 C ATOM 302 CG1 VAL A 21 -2.914 -0.096 -1.784 1.00 0.00 C ATOM 303 CG2 VAL A 21 -4.765 -0.354 -0.145 1.00 0.00 C ATOM 0 H VAL A 21 -4.889 2.369 0.643 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.627 0.716 0.878 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.473 1.354 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.490 -0.649 -2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.259 0.615 -2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.312 -0.792 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.343 -0.910 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.149 -1.046 0.430 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.444 0.171 0.527 1.00 0.00 H new ATOM 313 N GLU A 22 -2.251 3.333 -1.072 1.00 0.00 N ATOM 314 CA GLU A 22 -1.237 4.126 -1.751 1.00 0.00 C ATOM 315 C GLU A 22 -0.173 4.671 -0.797 1.00 0.00 C ATOM 316 O GLU A 22 0.990 4.801 -1.189 1.00 0.00 O ATOM 317 CB GLU A 22 -1.878 5.292 -2.495 1.00 0.00 C ATOM 318 CG GLU A 22 -2.671 4.753 -3.685 1.00 0.00 C ATOM 319 CD GLU A 22 -3.455 5.884 -4.340 1.00 0.00 C ATOM 320 OE1 GLU A 22 -3.530 6.947 -3.746 1.00 0.00 O ATOM 321 OE2 GLU A 22 -3.970 5.671 -5.425 1.00 0.00 O ATOM 0 H GLU A 22 -3.189 3.732 -1.092 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.745 3.453 -2.454 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.535 5.848 -1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.111 5.986 -2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.994 4.301 -4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.353 3.970 -3.354 1.00 0.00 H new ATOM 328 N SER A 23 -0.536 4.975 0.451 1.00 0.00 N ATOM 329 CA SER A 23 0.460 5.483 1.390 1.00 0.00 C ATOM 330 C SER A 23 1.372 4.371 1.904 1.00 0.00 C ATOM 331 O SER A 23 2.595 4.511 1.894 1.00 0.00 O ATOM 332 CB SER A 23 -0.236 6.158 2.573 1.00 0.00 C ATOM 333 OG SER A 23 -1.039 5.204 3.255 1.00 0.00 O ATOM 0 H SER A 23 -1.481 4.882 0.824 1.00 0.00 H new ATOM 0 HA SER A 23 1.076 6.207 0.857 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.505 6.579 3.253 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.853 6.985 2.222 1.00 0.00 H new ATOM 0 HG SER A 23 -1.932 5.179 2.851 1.00 0.00 H new ATOM 339 N GLN A 24 0.776 3.255 2.325 1.00 0.00 N ATOM 340 CA GLN A 24 1.560 2.123 2.806 1.00 0.00 C ATOM 341 C GLN A 24 2.285 1.401 1.673 1.00 0.00 C ATOM 342 O GLN A 24 3.401 0.943 1.856 1.00 0.00 O ATOM 343 CB GLN A 24 0.694 1.156 3.619 1.00 0.00 C ATOM 344 CG GLN A 24 0.530 1.708 5.042 1.00 0.00 C ATOM 345 CD GLN A 24 -0.367 2.940 5.050 1.00 0.00 C ATOM 346 OE1 GLN A 24 -1.515 2.873 4.625 1.00 0.00 O ATOM 347 NE2 GLN A 24 0.098 4.071 5.506 1.00 0.00 N ATOM 0 H GLN A 24 -0.234 3.113 2.342 1.00 0.00 H new ATOM 0 HA GLN A 24 2.328 2.524 3.468 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.281 1.036 3.147 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.157 0.170 3.649 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.104 0.940 5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.507 1.963 5.452 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.053 4.124 5.859 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.494 4.902 5.509 1.00 0.00 H new ATOM 356 N ALA A 25 1.625 1.254 0.527 1.00 0.00 N ATOM 357 CA ALA A 25 2.214 0.524 -0.600 1.00 0.00 C ATOM 358 C ALA A 25 3.515 1.183 -0.999 1.00 0.00 C ATOM 359 O ALA A 25 4.513 0.519 -1.269 1.00 0.00 O ATOM 360 CB ALA A 25 1.276 0.534 -1.808 1.00 0.00 C ATOM 0 H ALA A 25 0.691 1.625 0.352 1.00 0.00 H new ATOM 0 HA ALA A 25 2.383 -0.506 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.736 -0.014 -2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.332 0.060 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.091 1.563 -2.116 1.00 0.00 H new ATOM 366 N GLU A 26 3.494 2.501 -1.006 1.00 0.00 N ATOM 367 CA GLU A 26 4.688 3.241 -1.347 1.00 0.00 C ATOM 368 C GLU A 26 5.758 2.876 -0.336 1.00 0.00 C ATOM 369 O GLU A 26 6.906 2.608 -0.689 1.00 0.00 O ATOM 370 CB GLU A 26 4.421 4.748 -1.304 1.00 0.00 C ATOM 371 CG GLU A 26 5.703 5.503 -1.661 1.00 0.00 C ATOM 372 CD GLU A 26 6.128 5.167 -3.085 1.00 0.00 C ATOM 373 OE1 GLU A 26 5.287 4.704 -3.839 1.00 0.00 O ATOM 374 OE2 GLU A 26 7.287 5.377 -3.403 1.00 0.00 O ATOM 0 H GLU A 26 2.678 3.071 -0.784 1.00 0.00 H new ATOM 0 HA GLU A 26 5.008 2.989 -2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.626 5.008 -2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.079 5.039 -0.311 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.541 6.577 -1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.497 5.237 -0.964 1.00 0.00 H new ATOM 381 N LEU A 27 5.371 2.890 0.935 1.00 0.00 N ATOM 382 CA LEU A 27 6.305 2.578 2.013 1.00 0.00 C ATOM 383 C LEU A 27 6.812 1.134 1.951 1.00 0.00 C ATOM 384 O LEU A 27 7.987 0.880 2.195 1.00 0.00 O ATOM 385 CB LEU A 27 5.652 2.803 3.376 1.00 0.00 C ATOM 386 CG LEU A 27 6.672 2.491 4.478 1.00 0.00 C ATOM 387 CD1 LEU A 27 7.837 3.481 4.406 1.00 0.00 C ATOM 388 CD2 LEU A 27 5.995 2.589 5.849 1.00 0.00 C ATOM 0 H LEU A 27 4.425 3.112 1.244 1.00 0.00 H new ATOM 0 HA LEU A 27 7.154 3.249 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.308 3.834 3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.775 2.164 3.483 1.00 0.00 H new ATOM 0 HG LEU A 27 7.054 1.480 4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.557 3.253 5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.323 3.401 3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.461 4.495 4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.722 2.367 6.630 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.606 3.597 5.991 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.175 1.873 5.902 1.00 0.00 H new ATOM 400 N TYR A 28 5.932 0.197 1.617 1.00 0.00 N ATOM 401 CA TYR A 28 6.331 -1.193 1.520 1.00 0.00 C ATOM 402 C TYR A 28 7.361 -1.264 0.425 1.00 0.00 C ATOM 403 O TYR A 28 8.391 -1.901 0.556 1.00 0.00 O ATOM 404 CB TYR A 28 5.143 -2.138 1.275 1.00 0.00 C ATOM 405 CG TYR A 28 5.666 -3.554 1.219 1.00 0.00 C ATOM 406 CD1 TYR A 28 5.807 -4.291 2.401 1.00 0.00 C ATOM 407 CD2 TYR A 28 6.031 -4.122 -0.007 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.309 -5.596 2.356 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.530 -5.428 -0.054 1.00 0.00 C ATOM 410 CZ TYR A 28 6.670 -6.165 1.127 1.00 0.00 C ATOM 411 OH TYR A 28 7.166 -7.452 1.084 1.00 0.00 O ATOM 0 H TYR A 28 4.949 0.376 1.412 1.00 0.00 H new ATOM 0 HA TYR A 28 6.750 -1.536 2.466 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.407 -2.037 2.072 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.640 -1.882 0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.528 -3.852 3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.927 -3.551 -0.918 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.418 -6.165 3.268 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.807 -5.867 -1.001 1.00 0.00 H new ATOM 0 HH TYR A 28 7.366 -7.695 0.156 1.00 0.00 H new ATOM 421 N GLU A 29 7.064 -0.578 -0.658 1.00 0.00 N ATOM 422 CA GLU A 29 7.971 -0.528 -1.781 1.00 0.00 C ATOM 423 C GLU A 29 9.276 0.073 -1.329 1.00 0.00 C ATOM 424 O GLU A 29 10.338 -0.371 -1.745 1.00 0.00 O ATOM 425 CB GLU A 29 7.369 0.294 -2.901 1.00 0.00 C ATOM 426 CG GLU A 29 6.234 -0.524 -3.460 1.00 0.00 C ATOM 427 CD GLU A 29 5.342 0.326 -4.357 1.00 0.00 C ATOM 428 OE1 GLU A 29 5.523 1.533 -4.365 1.00 0.00 O ATOM 429 OE2 GLU A 29 4.491 -0.242 -5.023 1.00 0.00 O ATOM 0 H GLU A 29 6.202 -0.048 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 29 8.148 -1.536 -2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.011 1.254 -2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.111 0.506 -3.670 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.632 -1.365 -4.028 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.644 -0.941 -2.644 1.00 0.00 H new ATOM 436 N LEU A 30 9.227 1.068 -0.452 1.00 0.00 N ATOM 437 CA LEU A 30 10.469 1.614 0.017 1.00 0.00 C ATOM 438 C LEU A 30 11.208 0.497 0.730 1.00 0.00 C ATOM 439 O LEU A 30 12.383 0.240 0.463 1.00 0.00 O ATOM 440 CB LEU A 30 10.219 2.783 0.974 1.00 0.00 C ATOM 441 CG LEU A 30 11.551 3.327 1.496 1.00 0.00 C ATOM 442 CD1 LEU A 30 12.390 3.855 0.329 1.00 0.00 C ATOM 443 CD2 LEU A 30 11.279 4.465 2.482 1.00 0.00 C ATOM 0 H LEU A 30 8.379 1.489 -0.073 1.00 0.00 H new ATOM 0 HA LEU A 30 11.057 1.997 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.670 3.573 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.599 2.455 1.808 1.00 0.00 H new ATOM 0 HG LEU A 30 12.097 2.527 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.337 4.241 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.583 3.046 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.848 4.655 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.225 4.856 2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.732 5.261 1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.686 4.090 3.316 1.00 0.00 H new ATOM 455 N LYS A 31 10.485 -0.201 1.614 1.00 0.00 N ATOM 456 CA LYS A 31 11.070 -1.335 2.324 1.00 0.00 C ATOM 457 C LYS A 31 11.727 -2.273 1.326 1.00 0.00 C ATOM 458 O LYS A 31 12.887 -2.654 1.466 1.00 0.00 O ATOM 459 CB LYS A 31 10.020 -2.087 3.147 1.00 0.00 C ATOM 460 CG LYS A 31 10.690 -3.249 3.884 1.00 0.00 C ATOM 461 CD LYS A 31 9.649 -3.991 4.724 1.00 0.00 C ATOM 462 CE LYS A 31 10.318 -5.157 5.454 1.00 0.00 C ATOM 463 NZ LYS A 31 9.302 -5.874 6.278 1.00 0.00 N ATOM 0 H LYS A 31 9.512 -0.003 1.849 1.00 0.00 H new ATOM 0 HA LYS A 31 11.819 -0.955 3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.549 -1.411 3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.231 -2.462 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.148 -3.931 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.489 -2.875 4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.195 -3.310 5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.847 -4.360 4.085 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.767 -5.841 4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.123 -4.789 6.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.755 -6.667 6.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.893 -5.218 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.548 -6.238 5.661 1.00 0.00 H new ATOM 477 N ASN A 32 10.950 -2.624 0.297 1.00 0.00 N ATOM 478 CA ASN A 32 11.433 -3.510 -0.765 1.00 0.00 C ATOM 479 C ASN A 32 11.158 -2.891 -2.129 1.00 0.00 C ATOM 480 O ASN A 32 10.006 -2.806 -2.551 1.00 0.00 O ATOM 481 CB ASN A 32 10.742 -4.871 -0.668 1.00 0.00 C ATOM 482 CG ASN A 32 11.040 -5.512 0.684 1.00 0.00 C ATOM 483 OD1 ASN A 32 12.178 -5.474 1.152 1.00 0.00 O ATOM 484 ND2 ASN A 32 10.081 -6.102 1.342 1.00 0.00 N ATOM 0 H ASN A 32 9.987 -2.309 0.177 1.00 0.00 H new ATOM 0 HA ASN A 32 12.508 -3.646 -0.645 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.666 -4.752 -0.794 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.087 -5.521 -1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.273 -6.533 2.246 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.139 -6.132 0.952 1.00 0.00 H new ATOM 491 N THR A 33 12.200 -2.445 -2.813 1.00 0.00 N ATOM 492 CA THR A 33 12.020 -1.821 -4.121 1.00 0.00 C ATOM 493 C THR A 33 12.185 -2.829 -5.261 1.00 0.00 C ATOM 494 O THR A 33 11.798 -2.553 -6.395 1.00 0.00 O ATOM 495 CB THR A 33 13.023 -0.680 -4.298 1.00 0.00 C ATOM 496 OG1 THR A 33 12.657 0.099 -5.428 1.00 0.00 O ATOM 497 CG2 THR A 33 14.425 -1.257 -4.507 1.00 0.00 C ATOM 0 H THR A 33 13.167 -2.500 -2.493 1.00 0.00 H new ATOM 0 HA THR A 33 11.003 -1.431 -4.161 1.00 0.00 H new ATOM 0 HB THR A 33 13.020 -0.053 -3.407 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.264 -0.482 -6.112 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.139 -0.443 -4.633 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.706 -1.854 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.431 -1.885 -5.398 1.00 0.00 H new ATOM 505 N ASN A 34 12.764 -3.991 -4.965 1.00 0.00 N ATOM 506 CA ASN A 34 12.968 -5.006 -5.997 1.00 0.00 C ATOM 507 C ASN A 34 11.624 -5.435 -6.573 1.00 0.00 C ATOM 508 O ASN A 34 11.483 -5.632 -7.779 1.00 0.00 O ATOM 509 CB ASN A 34 13.684 -6.222 -5.407 1.00 0.00 C ATOM 510 CG ASN A 34 15.132 -5.872 -5.080 1.00 0.00 C ATOM 511 OD1 ASN A 34 15.533 -5.906 -3.916 1.00 0.00 O ATOM 512 ND2 ASN A 34 15.946 -5.540 -6.044 1.00 0.00 N ATOM 0 H ASN A 34 13.095 -4.251 -4.036 1.00 0.00 H new ATOM 0 HA ASN A 34 13.583 -4.581 -6.790 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.170 -6.554 -4.505 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.653 -7.050 -6.115 1.00 0.00 H new ATOM 0 HD21 ASN A 34 16.917 -5.308 -5.834 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.612 -5.513 -7.007 1.00 0.00 H new ATOM 519 N GLU A 35 10.640 -5.558 -5.697 1.00 0.00 N ATOM 520 CA GLU A 35 9.297 -5.944 -6.107 1.00 0.00 C ATOM 521 C GLU A 35 8.329 -4.891 -5.633 1.00 0.00 C ATOM 522 O GLU A 35 8.559 -4.266 -4.597 1.00 0.00 O ATOM 523 CB GLU A 35 8.884 -7.252 -5.444 1.00 0.00 C ATOM 524 CG GLU A 35 9.867 -8.361 -5.824 1.00 0.00 C ATOM 525 CD GLU A 35 9.453 -9.675 -5.169 1.00 0.00 C ATOM 526 OE1 GLU A 35 8.493 -9.662 -4.416 1.00 0.00 O ATOM 527 OE2 GLU A 35 10.103 -10.675 -5.430 1.00 0.00 O ATOM 0 H GLU A 35 10.745 -5.396 -4.695 1.00 0.00 H new ATOM 0 HA GLU A 35 9.288 -6.055 -7.191 1.00 0.00 H new ATOM 0 HB2 GLU A 35 8.861 -7.130 -4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 35 7.876 -7.525 -5.755 1.00 0.00 H new ATOM 0 HG2 GLU A 35 9.894 -8.478 -6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.874 -8.089 -5.508 1.00 0.00 H new ATOM 534 N LYS A 36 7.232 -4.699 -6.339 1.00 0.00 N ATOM 535 CA LYS A 36 6.284 -3.732 -5.880 1.00 0.00 C ATOM 536 C LYS A 36 5.313 -4.405 -4.950 1.00 0.00 C ATOM 537 O LYS A 36 4.868 -5.526 -5.198 1.00 0.00 O ATOM 538 CB LYS A 36 5.503 -3.120 -7.034 1.00 0.00 C ATOM 539 CG LYS A 36 6.455 -2.437 -8.023 1.00 0.00 C ATOM 540 CD LYS A 36 7.186 -1.281 -7.334 1.00 0.00 C ATOM 541 CE LYS A 36 7.996 -0.502 -8.372 1.00 0.00 C ATOM 542 NZ LYS A 36 9.042 -1.390 -8.956 1.00 0.00 N ATOM 0 H LYS A 36 6.989 -5.186 -7.202 1.00 0.00 H new ATOM 0 HA LYS A 36 6.830 -2.937 -5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.932 -3.895 -7.546 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.785 -2.395 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.177 -3.160 -8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.895 -2.064 -8.881 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.468 -0.621 -6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.845 -1.665 -6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.338 -0.131 -9.158 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.460 0.368 -7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.735 -0.815 -9.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.524 -1.907 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.598 -2.068 -9.607 1.00 0.00 H new ATOM 556 N ALA A 37 5.008 -3.714 -3.875 1.00 0.00 N ATOM 557 CA ALA A 37 4.088 -4.223 -2.880 1.00 0.00 C ATOM 558 C ALA A 37 2.814 -4.725 -3.536 1.00 0.00 C ATOM 559 O ALA A 37 2.643 -4.655 -4.754 1.00 0.00 O ATOM 560 CB ALA A 37 3.716 -3.117 -1.887 1.00 0.00 C ATOM 0 H ALA A 37 5.387 -2.790 -3.665 1.00 0.00 H new ATOM 0 HA ALA A 37 4.581 -5.044 -2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.024 -3.513 -1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.616 -2.757 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.243 -2.293 -2.421 1.00 0.00 H new ATOM 566 N SER A 38 1.902 -5.217 -2.727 1.00 0.00 N ATOM 567 CA SER A 38 0.641 -5.689 -3.251 1.00 0.00 C ATOM 568 C SER A 38 -0.402 -5.563 -2.174 1.00 0.00 C ATOM 569 O SER A 38 -0.084 -5.288 -1.017 1.00 0.00 O ATOM 570 CB SER A 38 0.744 -7.139 -3.697 1.00 0.00 C ATOM 571 OG SER A 38 0.867 -7.973 -2.557 1.00 0.00 O ATOM 0 H SER A 38 2.008 -5.300 -1.716 1.00 0.00 H new ATOM 0 HA SER A 38 0.368 -5.089 -4.119 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.139 -7.418 -4.272 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.605 -7.270 -4.352 1.00 0.00 H new ATOM 0 HG SER A 38 1.091 -8.884 -2.841 1.00 0.00 H new ATOM 577 N LEU A 39 -1.645 -5.770 -2.539 1.00 0.00 N ATOM 578 CA LEU A 39 -2.693 -5.670 -1.547 1.00 0.00 C ATOM 579 C LEU A 39 -2.419 -6.715 -0.476 1.00 0.00 C ATOM 580 O LEU A 39 -2.522 -6.447 0.718 1.00 0.00 O ATOM 581 CB LEU A 39 -4.059 -5.924 -2.202 1.00 0.00 C ATOM 582 CG LEU A 39 -4.427 -4.759 -3.144 1.00 0.00 C ATOM 583 CD1 LEU A 39 -5.671 -5.129 -3.972 1.00 0.00 C ATOM 584 CD2 LEU A 39 -4.667 -3.459 -2.330 1.00 0.00 C ATOM 0 H LEU A 39 -1.951 -6.002 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.710 -4.674 -1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.033 -6.859 -2.762 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.824 -6.034 -1.433 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.598 -4.578 -3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.926 -4.302 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.462 -6.019 -4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.508 -5.328 -3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.926 -2.647 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.484 -3.616 -1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.761 -3.200 -1.783 1.00 0.00 H new ATOM 596 N SER A 40 -2.048 -7.903 -0.922 1.00 0.00 N ATOM 597 CA SER A 40 -1.745 -8.993 -0.009 1.00 0.00 C ATOM 598 C SER A 40 -0.544 -8.682 0.889 1.00 0.00 C ATOM 599 O SER A 40 -0.548 -9.041 2.060 1.00 0.00 O ATOM 600 CB SER A 40 -1.464 -10.267 -0.804 1.00 0.00 C ATOM 601 OG SER A 40 -2.650 -10.677 -1.472 1.00 0.00 O ATOM 0 H SER A 40 -1.949 -8.138 -1.910 1.00 0.00 H new ATOM 0 HA SER A 40 -2.614 -9.129 0.634 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.669 -10.089 -1.528 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.118 -11.056 -0.137 1.00 0.00 H new ATOM 0 HG SER A 40 -2.471 -11.493 -1.984 1.00 0.00 H new ATOM 607 N LYS A 41 0.498 -8.059 0.334 1.00 0.00 N ATOM 608 CA LYS A 41 1.706 -7.765 1.119 1.00 0.00 C ATOM 609 C LYS A 41 1.458 -6.800 2.277 1.00 0.00 C ATOM 610 O LYS A 41 1.908 -7.048 3.395 1.00 0.00 O ATOM 611 CB LYS A 41 2.779 -7.204 0.193 1.00 0.00 C ATOM 612 CG LYS A 41 3.297 -8.323 -0.712 1.00 0.00 C ATOM 613 CD LYS A 41 4.308 -7.753 -1.705 1.00 0.00 C ATOM 614 CE LYS A 41 4.795 -8.863 -2.637 1.00 0.00 C ATOM 615 NZ LYS A 41 5.537 -9.887 -1.848 1.00 0.00 N ATOM 0 H LYS A 41 0.534 -7.752 -0.638 1.00 0.00 H new ATOM 0 HA LYS A 41 2.034 -8.702 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.369 -6.393 -0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.598 -6.784 0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.763 -9.104 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.467 -8.785 -1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.850 -6.952 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.152 -7.317 -1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.948 -9.324 -3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.441 -8.446 -3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.105 -10.475 -2.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.164 -9.413 -1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.860 -10.488 -1.336 1.00 0.00 H new ATOM 629 N LEU A 42 0.788 -5.688 2.010 1.00 0.00 N ATOM 630 CA LEU A 42 0.558 -4.706 3.045 1.00 0.00 C ATOM 631 C LEU A 42 -0.239 -5.369 4.121 1.00 0.00 C ATOM 632 O LEU A 42 -0.092 -5.087 5.309 1.00 0.00 O ATOM 633 CB LEU A 42 -0.241 -3.500 2.547 1.00 0.00 C ATOM 634 CG LEU A 42 0.563 -2.698 1.531 1.00 0.00 C ATOM 635 CD1 LEU A 42 -0.312 -1.554 1.024 1.00 0.00 C ATOM 636 CD2 LEU A 42 1.829 -2.135 2.189 1.00 0.00 C ATOM 0 H LEU A 42 0.401 -5.450 1.097 1.00 0.00 H new ATOM 0 HA LEU A 42 1.526 -4.344 3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.173 -3.838 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.509 -2.863 3.390 1.00 0.00 H new ATOM 0 HG LEU A 42 0.862 -3.339 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.245 -0.966 0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.207 -1.961 0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.599 -0.917 1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.397 -1.563 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.550 -1.485 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.441 -2.956 2.562 1.00 0.00 H new ATOM 648 N VAL A 43 -1.115 -6.249 3.675 1.00 0.00 N ATOM 649 CA VAL A 43 -1.967 -6.951 4.566 1.00 0.00 C ATOM 650 C VAL A 43 -1.223 -8.051 5.284 1.00 0.00 C ATOM 651 O VAL A 43 -1.526 -8.331 6.443 1.00 0.00 O ATOM 652 CB VAL A 43 -3.143 -7.467 3.795 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.604 -8.813 4.356 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.279 -6.453 3.902 1.00 0.00 C ATOM 0 H VAL A 43 -1.242 -6.484 2.691 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.326 -6.277 5.344 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.858 -7.608 2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.459 -9.172 3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.790 -9.535 4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.892 -8.693 5.400 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.143 -6.815 3.345 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.551 -6.321 4.949 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.955 -5.498 3.488 1.00 0.00 H new ATOM 664 N SER A 44 -0.219 -8.664 4.646 1.00 0.00 N ATOM 665 CA SER A 44 0.513 -9.665 5.360 1.00 0.00 C ATOM 666 C SER A 44 1.144 -8.929 6.527 1.00 0.00 C ATOM 667 O SER A 44 0.898 -9.235 7.695 1.00 0.00 O ATOM 668 CB SER A 44 1.570 -10.278 4.455 1.00 0.00 C ATOM 669 OG SER A 44 0.933 -10.985 3.399 1.00 0.00 O ATOM 0 H SER A 44 0.079 -8.485 3.687 1.00 0.00 H new ATOM 0 HA SER A 44 -0.117 -10.486 5.701 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.214 -9.498 4.049 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.208 -10.952 5.027 1.00 0.00 H new ATOM 0 HG SER A 44 0.410 -10.360 2.856 1.00 0.00 H new ATOM 675 N SER A 45 1.818 -7.829 6.157 1.00 0.00 N ATOM 676 CA SER A 45 2.360 -6.822 7.085 1.00 0.00 C ATOM 677 C SER A 45 1.291 -6.313 8.084 1.00 0.00 C ATOM 678 O SER A 45 1.580 -5.446 8.909 1.00 0.00 O ATOM 679 CB SER A 45 2.922 -5.637 6.296 1.00 0.00 C ATOM 680 OG SER A 45 4.060 -6.064 5.558 1.00 0.00 O ATOM 0 H SER A 45 2.006 -7.609 5.179 1.00 0.00 H new ATOM 0 HA SER A 45 3.152 -7.302 7.659 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.163 -5.242 5.621 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.196 -4.830 6.975 1.00 0.00 H new ATOM 0 HG SER A 45 3.769 -6.489 4.725 1.00 0.00 H new ATOM 686 N GLY A 46 0.044 -6.784 7.898 1.00 0.00 N ATOM 687 CA GLY A 46 -1.153 -6.344 8.604 1.00 0.00 C ATOM 688 C GLY A 46 -1.089 -4.901 9.067 1.00 0.00 C ATOM 689 O GLY A 46 -1.674 -4.539 10.087 1.00 0.00 O ATOM 0 H GLY A 46 -0.156 -7.516 7.217 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.017 -6.469 7.951 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.312 -6.988 9.469 1.00 0.00 H new ATOM 693 N ASN A 47 -0.434 -4.061 8.260 1.00 0.00 N ATOM 694 CA ASN A 47 -0.383 -2.634 8.566 1.00 0.00 C ATOM 695 C ASN A 47 -1.810 -2.137 8.490 1.00 0.00 C ATOM 696 O ASN A 47 -2.310 -1.388 9.330 1.00 0.00 O ATOM 697 CB ASN A 47 0.480 -1.898 7.529 1.00 0.00 C ATOM 698 CG ASN A 47 0.617 -0.430 7.918 1.00 0.00 C ATOM 699 OD1 ASN A 47 -0.201 0.091 8.675 1.00 0.00 O ATOM 700 ND2 ASN A 47 1.613 0.269 7.446 1.00 0.00 N ATOM 0 H ASN A 47 0.057 -4.338 7.410 1.00 0.00 H new ATOM 0 HA ASN A 47 0.055 -2.456 9.548 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.465 -2.361 7.468 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.027 -1.981 6.541 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.715 1.250 7.705 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.289 -0.166 6.819 1.00 0.00 H new ATOM 707 N ILE A 48 -2.424 -2.607 7.427 1.00 0.00 N ATOM 708 CA ILE A 48 -3.793 -2.308 7.093 1.00 0.00 C ATOM 709 C ILE A 48 -4.596 -3.610 7.109 1.00 0.00 C ATOM 710 O ILE A 48 -4.006 -4.688 7.057 1.00 0.00 O ATOM 711 CB ILE A 48 -3.829 -1.624 5.718 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.754 -2.215 4.775 1.00 0.00 C ATOM 713 CG2 ILE A 48 -3.537 -0.134 5.902 1.00 0.00 C ATOM 714 CD1 ILE A 48 -2.954 -3.713 4.602 1.00 0.00 C ATOM 0 H ILE A 48 -1.969 -3.225 6.754 1.00 0.00 H new ATOM 0 HA ILE A 48 -4.239 -1.627 7.818 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.814 -1.783 5.278 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -2.804 -1.722 3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.761 -2.020 5.180 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.560 0.364 4.932 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -4.291 0.307 6.554 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.552 -0.009 6.351 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.187 -4.108 3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -2.879 -4.204 5.572 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.939 -3.902 4.175 1.00 0.00 H new ATOM 726 N SER A 49 -5.923 -3.541 7.214 1.00 0.00 N ATOM 727 CA SER A 49 -6.722 -4.745 7.268 1.00 0.00 C ATOM 728 C SER A 49 -6.897 -5.375 5.900 1.00 0.00 C ATOM 729 O SER A 49 -6.532 -4.804 4.879 1.00 0.00 O ATOM 730 CB SER A 49 -8.075 -4.423 7.894 1.00 0.00 C ATOM 731 OG SER A 49 -8.783 -3.547 7.035 1.00 0.00 O ATOM 0 H SER A 49 -6.454 -2.671 7.262 1.00 0.00 H new ATOM 0 HA SER A 49 -6.198 -5.476 7.884 1.00 0.00 H new ATOM 0 HB2 SER A 49 -8.645 -5.339 8.051 1.00 0.00 H new ATOM 0 HB3 SER A 49 -7.937 -3.962 8.872 1.00 0.00 H new ATOM 0 HG SER A 49 -8.979 -2.712 7.509 1.00 0.00 H new ATOM 737 N GLN A 50 -7.454 -6.568 5.902 1.00 0.00 N ATOM 738 CA GLN A 50 -7.679 -7.289 4.680 1.00 0.00 C ATOM 739 C GLN A 50 -8.526 -6.476 3.742 1.00 0.00 C ATOM 740 O GLN A 50 -8.198 -6.367 2.579 1.00 0.00 O ATOM 741 CB GLN A 50 -8.401 -8.586 4.951 1.00 0.00 C ATOM 742 CG GLN A 50 -8.770 -9.211 3.610 1.00 0.00 C ATOM 743 CD GLN A 50 -10.206 -8.850 3.264 1.00 0.00 C ATOM 744 OE1 GLN A 50 -10.441 -8.170 2.185 1.00 0.00 O flip ATOM 745 NE2 GLN A 50 -11.128 -9.160 4.018 1.00 0.00 N flip ATOM 0 H GLN A 50 -7.759 -7.056 6.744 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.705 -7.491 4.234 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.767 -9.262 5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.296 -8.406 5.547 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.096 -8.854 2.832 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.657 -10.294 3.657 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.936 -9.695 4.865 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.084 -8.882 3.796 1.00 0.00 H new ATOM 754 N LYS A 51 -9.653 -5.940 4.182 1.00 0.00 N ATOM 755 CA LYS A 51 -10.499 -5.193 3.303 1.00 0.00 C ATOM 756 C LYS A 51 -9.773 -4.017 2.777 1.00 0.00 C ATOM 757 O LYS A 51 -10.052 -3.572 1.700 1.00 0.00 O ATOM 758 CB LYS A 51 -11.706 -4.723 4.098 1.00 0.00 C ATOM 759 CG LYS A 51 -11.270 -3.664 5.124 1.00 0.00 C ATOM 760 CD LYS A 51 -12.479 -3.239 5.960 1.00 0.00 C ATOM 761 CE LYS A 51 -12.047 -2.180 6.976 1.00 0.00 C ATOM 762 NZ LYS A 51 -13.223 -1.761 7.788 1.00 0.00 N ATOM 0 H LYS A 51 -9.991 -6.015 5.141 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.808 -5.817 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.456 -4.305 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -12.169 -5.568 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.490 -4.067 5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.845 -2.800 4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -13.261 -2.841 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.901 -4.102 6.475 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.268 -2.580 7.625 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.622 -1.319 6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.929 -1.041 8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.953 -1.363 7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.609 -2.585 8.291 1.00 0.00 H new ATOM 776 N GLN A 52 -8.796 -3.533 3.495 1.00 0.00 N ATOM 777 CA GLN A 52 -8.039 -2.454 2.959 1.00 0.00 C ATOM 778 C GLN A 52 -7.341 -3.026 1.743 1.00 0.00 C ATOM 779 O GLN A 52 -7.263 -2.384 0.689 1.00 0.00 O ATOM 780 CB GLN A 52 -7.053 -1.938 4.000 1.00 0.00 C ATOM 781 CG GLN A 52 -6.361 -0.655 3.517 1.00 0.00 C ATOM 782 CD GLN A 52 -5.023 -1.005 2.879 1.00 0.00 C ATOM 783 OE1 GLN A 52 -4.765 -2.171 2.579 1.00 0.00 O ATOM 784 NE2 GLN A 52 -4.132 -0.074 2.697 1.00 0.00 N ATOM 0 H GLN A 52 -8.518 -3.860 4.420 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.657 -1.599 2.684 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.576 -1.742 4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.305 -2.703 4.207 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.994 -0.137 2.797 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.209 0.026 4.355 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.346 0.892 2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.220 -0.310 2.306 1.00 0.00 H new ATOM 793 N ALA A 53 -6.896 -4.293 1.870 1.00 0.00 N ATOM 794 CA ALA A 53 -6.282 -4.928 0.703 1.00 0.00 C ATOM 795 C ALA A 53 -7.314 -5.129 -0.413 1.00 0.00 C ATOM 796 O ALA A 53 -7.062 -4.788 -1.558 1.00 0.00 O ATOM 797 CB ALA A 53 -5.667 -6.286 1.048 1.00 0.00 C ATOM 0 H ALA A 53 -6.947 -4.861 2.716 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.491 -4.258 0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.223 -6.722 0.153 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.897 -6.154 1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.443 -6.951 1.428 1.00 0.00 H new ATOM 803 N ASP A 54 -8.479 -5.692 -0.092 1.00 0.00 N ATOM 804 CA ASP A 54 -9.477 -5.921 -1.151 1.00 0.00 C ATOM 805 C ASP A 54 -10.205 -4.662 -1.583 1.00 0.00 C ATOM 806 O ASP A 54 -10.857 -4.648 -2.625 1.00 0.00 O ATOM 807 CB ASP A 54 -10.503 -6.932 -0.704 1.00 0.00 C ATOM 808 CG ASP A 54 -9.886 -8.329 -0.679 1.00 0.00 C ATOM 809 OD1 ASP A 54 -8.785 -8.476 -1.182 1.00 0.00 O ATOM 810 OD2 ASP A 54 -10.535 -9.238 -0.189 1.00 0.00 O ATOM 0 H ASP A 54 -8.753 -5.988 0.845 1.00 0.00 H new ATOM 0 HA ASP A 54 -8.912 -6.290 -2.007 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -10.874 -6.672 0.287 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -11.359 -6.916 -1.379 1.00 0.00 H new ATOM 815 N SER A 55 -10.084 -3.615 -0.805 1.00 0.00 N ATOM 816 CA SER A 55 -10.724 -2.366 -1.140 1.00 0.00 C ATOM 817 C SER A 55 -10.070 -1.770 -2.364 1.00 0.00 C ATOM 818 O SER A 55 -10.744 -1.203 -3.217 1.00 0.00 O ATOM 819 CB SER A 55 -10.714 -1.388 0.035 1.00 0.00 C ATOM 820 OG SER A 55 -11.603 -1.847 1.046 1.00 0.00 O ATOM 0 H SER A 55 -9.549 -3.602 0.063 1.00 0.00 H new ATOM 0 HA SER A 55 -11.771 -2.566 -1.366 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.705 -1.298 0.437 1.00 0.00 H new ATOM 0 HB3 SER A 55 -11.012 -0.395 -0.302 1.00 0.00 H new ATOM 0 HG SER A 55 -11.402 -2.782 1.259 1.00 0.00 H new ATOM 826 N TYR A 56 -8.747 -1.884 -2.468 1.00 0.00 N ATOM 827 CA TYR A 56 -8.107 -1.316 -3.657 1.00 0.00 C ATOM 828 C TYR A 56 -8.416 -2.214 -4.842 1.00 0.00 C ATOM 829 O TYR A 56 -8.686 -1.733 -5.936 1.00 0.00 O ATOM 830 CB TYR A 56 -6.616 -1.108 -3.521 1.00 0.00 C ATOM 831 CG TYR A 56 -6.275 0.141 -4.306 1.00 0.00 C ATOM 832 CD1 TYR A 56 -5.967 1.324 -3.627 1.00 0.00 C ATOM 833 CD2 TYR A 56 -6.301 0.127 -5.704 1.00 0.00 C ATOM 834 CE1 TYR A 56 -5.678 2.491 -4.345 1.00 0.00 C ATOM 835 CE2 TYR A 56 -6.009 1.293 -6.423 1.00 0.00 C ATOM 836 CZ TYR A 56 -5.698 2.475 -5.744 1.00 0.00 C ATOM 837 OH TYR A 56 -5.415 3.625 -6.453 1.00 0.00 O ATOM 0 H TYR A 56 -8.129 -2.333 -1.793 1.00 0.00 H new ATOM 0 HA TYR A 56 -8.518 -0.317 -3.801 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -6.335 -0.995 -2.474 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -6.069 -1.968 -3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.952 1.338 -2.547 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -6.546 -0.784 -6.230 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -5.440 3.404 -3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -6.024 1.279 -7.503 1.00 0.00 H new ATOM 0 HH TYR A 56 -5.011 4.287 -5.854 1.00 0.00 H new ATOM 847 N LYS A 57 -8.442 -3.527 -4.596 1.00 0.00 N ATOM 848 CA LYS A 57 -8.817 -4.482 -5.643 1.00 0.00 C ATOM 849 C LYS A 57 -10.226 -4.098 -6.118 1.00 0.00 C ATOM 850 O LYS A 57 -10.596 -4.252 -7.271 1.00 0.00 O ATOM 851 CB LYS A 57 -8.864 -5.908 -5.086 1.00 0.00 C ATOM 852 CG LYS A 57 -9.202 -6.885 -6.212 1.00 0.00 C ATOM 853 CD LYS A 57 -9.223 -8.313 -5.663 1.00 0.00 C ATOM 854 CE LYS A 57 -9.566 -9.287 -6.791 1.00 0.00 C ATOM 855 NZ LYS A 57 -9.576 -10.681 -6.259 1.00 0.00 N ATOM 0 H LYS A 57 -8.212 -3.948 -3.696 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.088 -4.451 -6.453 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -7.903 -6.168 -4.641 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.611 -5.976 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -10.171 -6.636 -6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.466 -6.803 -7.012 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.253 -8.564 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.957 -8.395 -4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -10.540 -9.041 -7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.837 -9.199 -7.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.809 -11.344 -7.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.638 -10.913 -5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.288 -10.760 -5.505 1.00 0.00 H new ATOM 869 N ALA A 58 -10.949 -3.544 -5.158 1.00 0.00 N ATOM 870 CA ALA A 58 -12.289 -3.029 -5.383 1.00 0.00 C ATOM 871 C ALA A 58 -12.220 -1.832 -6.340 1.00 0.00 C ATOM 872 O ALA A 58 -13.051 -1.703 -7.241 1.00 0.00 O ATOM 873 CB ALA A 58 -12.956 -2.645 -4.065 1.00 0.00 C ATOM 0 H ALA A 58 -10.621 -3.439 -4.198 1.00 0.00 H new ATOM 0 HA ALA A 58 -12.900 -3.809 -5.837 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -13.958 -2.263 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.023 -3.522 -3.422 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -12.365 -1.875 -3.569 1.00 0.00 H new ATOM 879 N TYR A 59 -11.184 -0.991 -6.183 1.00 0.00 N ATOM 880 CA TYR A 59 -10.965 0.149 -7.077 1.00 0.00 C ATOM 881 C TYR A 59 -10.573 -0.362 -8.460 1.00 0.00 C ATOM 882 O TYR A 59 -11.061 0.114 -9.485 1.00 0.00 O ATOM 883 CB TYR A 59 -9.856 1.047 -6.524 1.00 0.00 C ATOM 884 CG TYR A 59 -9.695 2.255 -7.417 1.00 0.00 C ATOM 885 CD1 TYR A 59 -10.590 3.327 -7.316 1.00 0.00 C ATOM 886 CD2 TYR A 59 -8.649 2.303 -8.347 1.00 0.00 C ATOM 887 CE1 TYR A 59 -10.440 4.445 -8.145 1.00 0.00 C ATOM 888 CE2 TYR A 59 -8.497 3.421 -9.175 1.00 0.00 C ATOM 889 CZ TYR A 59 -9.394 4.492 -9.074 1.00 0.00 C ATOM 890 OH TYR A 59 -9.247 5.595 -9.891 1.00 0.00 O ATOM 0 H TYR A 59 -10.487 -1.083 -5.444 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.884 0.730 -7.149 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -10.100 1.361 -5.509 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -8.918 0.494 -6.470 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -11.396 3.291 -6.598 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.959 1.476 -8.425 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -11.131 5.271 -8.068 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -7.689 3.458 -9.891 1.00 0.00 H new ATOM 0 HH TYR A 59 -8.472 5.467 -10.476 1.00 0.00 H new ATOM 1046 N VAL A 70 -0.581 -0.115 -6.809 1.00 0.00 N ATOM 1047 CA VAL A 70 0.407 -1.091 -6.387 1.00 0.00 C ATOM 1048 C VAL A 70 0.138 -2.409 -7.117 1.00 0.00 C ATOM 1049 O VAL A 70 -0.906 -2.551 -7.727 1.00 0.00 O ATOM 1050 CB VAL A 70 0.358 -1.192 -4.852 1.00 0.00 C ATOM 1051 CG1 VAL A 70 -1.076 -1.366 -4.356 1.00 0.00 C ATOM 1052 CG2 VAL A 70 1.182 -2.364 -4.371 1.00 0.00 C ATOM 0 HA VAL A 70 1.424 -0.800 -6.650 1.00 0.00 H new ATOM 0 HB VAL A 70 0.766 -0.263 -4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.079 -1.434 -3.268 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.675 -0.510 -4.667 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.499 -2.278 -4.778 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.135 -2.420 -3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.788 -3.286 -4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 70 2.218 -2.233 -4.684 1.00 0.00 H new ATOM 1062 N ALA A 71 1.097 -3.334 -7.159 1.00 0.00 N ATOM 1063 CA ALA A 71 0.879 -4.564 -7.926 1.00 0.00 C ATOM 1064 C ALA A 71 0.136 -5.649 -7.139 1.00 0.00 C ATOM 1065 O ALA A 71 0.754 -6.391 -6.382 1.00 0.00 O ATOM 1066 CB ALA A 71 2.226 -5.130 -8.358 1.00 0.00 C ATOM 0 H ALA A 71 2.000 -3.264 -6.691 1.00 0.00 H new ATOM 0 HA ALA A 71 0.258 -4.292 -8.779 1.00 0.00 H new ATOM 0 HB1 ALA A 71 2.070 -6.045 -8.929 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.746 -4.400 -8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.828 -5.351 -7.476 1.00 0.00 H new